HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P-1 (2) | 7.304 | 11.467 | 12.184 | 92.37 | 92.07 | 102.34 | - | - | Download CIF |
| MACE | P-1 (2) | 7.351 | 11.381 | 11.872 | 93.87 | 92.02 | 101.91 | -656.949 eV | 0.84% | Download CIF |
| MACE-OFF | P-1 (2) | 7.137 | 11.099 | 11.943 | 93.40 | 94.11 | 102.17 | -67854.480 kJ/mol | 1.55% | Download CIF |
| UMA Best | P-1 (2) | 7.274 | 11.368 | 12.141 | 92.51 | 92.34 | 102.20 | -655.231 eV | 0.32% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.173 | 11.479 | 12.022 | 94.10 | 93.71 | 102.18 | -656.808 eV | 0.87% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.951 | 11.321 | 12.072 | 92.72 | 95.22 | 100.48 | -67854.356 kJ/mol | 1.67% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.048 | 11.523 | 12.352 | 92.04 | 93.91 | 100.83 | -655.125 eV | 1.24% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.